MMsINC Database Search


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MMsINC code: MMs02326028

Type: Neutral
Formula: C₈H₁₀N₄O

SMILES:

O=C(NC(NN)=N)c1ccccc1

InChI:

InChI=1/C8H10N4O/c9-8(12-10)11-7(13)6-4-2-1-3-5-6/h1-5H,10H2,(H3,9,11,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.8957 kcal/mol

Physical Properties
Molecular Weight: 178.195 g/mol	logS: -2.04622	SlogP: -0.18553	Reactive groups: 0

Topological Properties
Globularity: 0.00224866	Sterimol/B1: 2.04816	Sterimol/B2: 2.2055	Sterimol/B3: 3.5772
Sterimol/B4: 4.20158	Sterimol/L: 13.2105

Surface and Volume Properties
Accessible surface: 372.421	Positive charged surface: 220.857	Negative charged surface: 151.564	Volume: 168.375
Hydrophobic surface: 188.943	Hydrophilic surface: 183.478

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.